[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C21H18ClNO5 — CID 16521496

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18ClNO5/c1-11(2)9-23-16(24)10-28-21(27)15-8-7-14-17(18(15)22)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyGSUCDWHWOJVUNV-UHFFFAOYSA-N
MW399.83 g/mol
LogP3.04
Rot. Bonds5

About [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16521496) has the molecular formula C21H18ClNO5 and a molecular weight of 399.83 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16521496
Molecular FormulaC21H18ClNO5
Molecular Weight399.83 g/mol
Exact Mass399.09
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C21H18ClNO5/c1-11(2)9-23-16(24)10-28-21(27)15-8-7-14-17(18(15)22)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,11H,9-10H2,1-2H3,(H,23,24)
InChIKeyGSUCDWHWOJVUNV-UHFFFAOYSA-N
XLogP3.04
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969697
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 9018368
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[2-(2-methylpropylamino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 55327251
[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-(2-methylpropylamino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18080442
[2-(2-methylpropylamino)-2-oxoethyl] 4-amino-2-chlorobenzoate
CID 61320883
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16521496) is [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(C)CNC(=O)COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is GSUCDWHWOJVUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO5/c1-11(2)9-23-16(24)10-28-21(27)15-8-7-14-17(18(15)22)20(26)13-6-4-3-5-12(13)19(14)25/h3-8,11H,9-10H2,1-2H3,(H,23,24).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 399.83 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).